(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate

C22H32F3NO4 — CID 87180101

IUPAC(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
SMILESCCCCCCCCCOc1cccc(CCNCCC(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C22H32F3NO4/c1-2-3-4-5-6-7-8-16-29-19-11-9-10-18(17-19)12-14-26-15-13-20(27)30-21(28)22(23,24)25/h9-11,17,26H,2-8,12-16H2,1H3
InChIKeyVKPWKPNJFGHKNU-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.97
Rot. Bonds15

About (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate

(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate (PubChem CID 87180101) has the molecular formula C22H32F3NO4 and a molecular weight of 431.50 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
PubChem CID87180101
Molecular FormulaC22H32F3NO4
Molecular Weight431.50 g/mol
Exact Mass431.23
IUPAC Name(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
SMILESCCCCCCCCCOc1cccc(CCNCCC(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C22H32F3NO4/c1-2-3-4-5-6-7-8-16-29-19-11-9-10-18(17-19)12-14-26-15-13-20(27)30-21(28)22(23,24)25/h9-11,17,26H,2-8,12-16H2,1H3
InChIKeyVKPWKPNJFGHKNU-UHFFFAOYSA-N
XLogP4.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
(2,2,2-trifluoroacetyl) 3-[3-[3-(3-cyclohexylpropoxy)phenyl]propylamino]propanoate
CID 87179911
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
2-[2-(3-hexoxyphenyl)ethylamino]-N-methylacetamide
CID 25165875
(2,2,2-trifluoroacetyl) 3-[[3-(2-cyclohexylethoxy)phenyl]methylamino]propanoate
CID 87179982
dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
CID 18319131
N-[2-[2-(3-butoxyphenyl)ethylamino]ethyl]-N-ethylacetamide;hydrochloride
CID 141361840

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate (CID 87180101) is (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate is CCCCCCCCCOc1cccc(CCNCCC(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate?
The InChIKey is VKPWKPNJFGHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO4/c1-2-3-4-5-6-7-8-16-29-19-11-9-10-18(17-19)12-14-26-15-13-20(27)30-21(28)22(23,24)25/h9-11,17,26H,2-8,12-16H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate?
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate has a molecular weight of 431.50 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate is sourced from PubChem (CID 87180101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).